2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate

C13H15NO4S — CID 171571795

IUPAC2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILES[2H]c1c([2H])c([2H])c(-c2nc(CCOS(C)(=O)=O)c(C)o2)c([2H])c1[2H]
InChIInChI=1S/C13H15NO4S/c1-10-12(8-9-17-19(2,15)16)14-13(18-10)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3/i3D,4D,5D,6D,7D
InChIKeySIRKPSSXHXSLMR-DKFMXDSJSA-N
MW286.36 g/mol
LogP2.17
Rot. Bonds5

About 2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate

2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate (PubChem CID 171571795) has the molecular formula C13H15NO4S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate
PubChem CID171571795
Molecular FormulaC13H15NO4S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC Name2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate
SMILES[2H]c1c([2H])c([2H])c(-c2nc(CCOS(C)(=O)=O)c(C)o2)c([2H])c1[2H]
InChIInChI=1S/C13H15NO4S/c1-10-12(8-9-17-19(2,15)16)14-13(18-10)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3/i3D,4D,5D,6D,7D
InChIKeySIRKPSSXHXSLMR-DKFMXDSJSA-N
XLogP2.17
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate (CID 171571795) is 2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate is [2H]c1c([2H])c([2H])c(-c2nc(CCOS(C)(=O)=O)c(C)o2)c([2H])c1[2H].
What is the InChIKey of 2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate?
The InChIKey is SIRKPSSXHXSLMR-DKFMXDSJSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-10-12(8-9-17-19(2,15)16)14-13(18-10)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3/i3D,4D,5D,6D,7D.
What are the key properties of 2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate?
2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate has a molecular weight of 286.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 171571795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).